Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3258 | 3118 | 58 | A' | 3060 | |||
2 | A' | 3190 | 3052 | -8 | A' | 3060 | |||
3 | A' | 3180 | 3043 | 28 | A' | 3015 | |||
4 | A' | 3164 | 3028 | 30 | A' | 2998 | |||
5 | A' | 3164 | 3027 | 29 | A' | 2998 | |||
6 | A' | 3151 | 3015 | 77 | A' | 2938 | |||
7 | A' | 3052 | 2920 | 1 | A' | 2919 | |||
8 | A' | 1741 | 1666 | 10 | A' | 1656 | |||
9 | A' | 1683 | 1610 | 8 | A' | 1602 | |||
10 | A' | 1495 | 1430 | -15 | A' | 1445 | |||
11 | A' | 1474 | 1411 | -24 | A' | 1435 | |||
12 | A' | 1421 | 1360 | -31 | A' | 1391 | |||
13 | A' | 1398 | 1338 | -19 | A' | 1357 | |||
14 | A' | 1323 | 1266 | -34 | A' | 1300 | |||
15 | A' | 1294 | 1238 | -16 | A' | 1254 | |||
16 | A' | 1195 | 1144 | -25 | A' | 1169 | |||
17 | A' | 1066 | 1020 | -5 | A' | 1025 | |||
18 | A' | 973 | 931 | -33 | A' | 964 | |||
19 | A' | 905 | 866 | 26 | A' | 840 | |||
20 | A' | 620 | 593 | -34 | A' | 627 | |||
21 | A' | 389 | 372 | -30 | A' | 402 | |||
22 | A' | 219 | 209 | 65 | A' | 144 | |||
23 | A" | 3102 | 2968 | -7 | A" | 2975 | |||
24 | A" | 1483 | 1419 | -52 | A" | 1471 | |||
25 | A" | 1061 | 1016 | 7 | A" | 1009 | |||
26 | A" | 1045 | 1000 | 3 | A" | 997 | |||
27 | A" | 1001 | 958 | 37 | A" | 921 | |||
28 | A" | 945 | 904 | -2 | A" | 906 | |||
29 | A" | 809 | 774 | 1 | A" | 773 | |||
30 | A" | 648 | 620 | -7 | A" | 627 | |||
31 | A" | 362 | 346 | -110 | A" | 456 | |||
32 | A" | 142 | 136 | -35 | A" | 171 | |||
33 | A" | 120 | 115 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.